A comparative study of empirical potential energy functions: Applications to silicon microclusters

Date

2004-03-01

Author

Erkoç, Şakir
Takahashi, K

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

109
views

0
downloads

A comparative study has been performed for silicon microclusters, Si-3 and Si-4, considering fifteen different empirical potential energy functions. It has been found that only two of the empirical potential energy functions give linear structure more stable for Si-3, the remaining potential functions give triangular structure as more stable. In the case of Si-4 microclusters eight potential functions give open tetrahedral structure as more stable, two functions give perfect tetrahedral as more stable, three functions give square structure as more stable, and two functions give linear structure as more stable.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/57132

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183104005814

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

First-principles calculations for mechanical and electronic features of strained GaP nanowires Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2017-03-01) The mechanical and electronic properties of GaP nanowires are investigated by computing the Young's modulus, Poisson's ratio, energy band gap and effective carrier masses using first-principles calculations based on density functional theory. The wurtzite structural nanowires with diameters upper limited to similar to 27 angstrom are strained by uniaxial strains in the range of -7.5-7.5%. The Young's moduli of nanowires are found to be decreased with increase of the size in the direction of the Young's modu...
FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01) The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
On the structural and energetic features of small metal clusters: Ni-n, Cu-n, Pd-n, Pt-n, and Pb-n; n=3-13 El-Bayyari, Z; Oymak, H; Kökten, Hatice (World Scientific Pub Co Pte Lt, 2004-07-01) Using an empirical potential energy function parametrized for each of the Ni, Cu, Pd, Pt, and Pb systems, minimum-energy structures of Ni, Cu-n, Pd-n, Pt-n, and Pb-n (n = 3-13) microclusters have been determined by performing molecular-dynamics simulations. The structural and energetic features of the obtained microclusters have been investigated.
A new integrable generalization of the Korteweg-de Vries equation Karasu-Kalkanli, Ayse; Karasu, Atalay; Sakovich, Anton; Sakovich, Sergei; TURHAN, REFİK (AIP Publishing, 2008-07-01) A new integrable sixth-order nonlinear wave equation is discovered by means of the Painleve analysis, which is equivalent to the Korteweg-de Vries equation with a source. A Lax representation and an auto-Backlund transformation are found for the new equation, and its traveling wave solutions and generalized symmetries are studied. (C) 2008 American Institute of Physics.
Structural and electronic properties of (CnLi)(+) cluster ions Yazgan, E; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-02-01) The structural and electronic properties of (CnLi)(+) cluster ions with n = 1-6 and n = 20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

Citation Formats

Ş. Erkoç and K. Takahashi, “A comparative study of empirical potential energy functions: Applications to silicon microclusters,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 403–408, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57132.